2,3-dichloro-3-(4-nitrophenyl)propanenitrile

C9H6Cl2N2O2 — CID 139607153

IUPAC2,3-dichloro-3-(4-nitrophenyl)propanenitrile
SMILESN#CC(Cl)C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6Cl2N2O2/c10-8(5-12)9(11)6-1-3-7(4-2-6)13(14)15/h1-4,8-9H
InChIKeyXBIGFDJKYOVMQJ-UHFFFAOYSA-N
MW245.07 g/mol
LogP3.01
Rot. Bonds3

About 2,3-dichloro-3-(4-nitrophenyl)propanenitrile

2,3-dichloro-3-(4-nitrophenyl)propanenitrile (PubChem CID 139607153) has the molecular formula C9H6Cl2N2O2 and a molecular weight of 245.07 g/mol. Its IUPAC name is 2,3-dichloro-3-(4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dichloro-3-(4-nitrophenyl)propanenitrile
PubChem CID139607153
Molecular FormulaC9H6Cl2N2O2
Molecular Weight245.07 g/mol
Exact Mass243.98
IUPAC Name2,3-dichloro-3-(4-nitrophenyl)propanenitrile
SMILESN#CC(Cl)C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6Cl2N2O2/c10-8(5-12)9(11)6-1-3-7(4-2-6)13(14)15/h1-4,8-9H
InChIKeyXBIGFDJKYOVMQJ-UHFFFAOYSA-N
XLogP3.01
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(4-nitrophenyl)acetonitrile
CID 130739623
(2S,4S)-2,4-dinitro-3-(4-nitrophenyl)pentanedinitrile
CID 125115060
2-(4-nitrophenyl)-3-oxopropanenitrile
CID 54504719
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
bis(4-nitrophenyl)methanol
CID 12768612
1-(difluoromethyl)-4-nitrobenzene
CID 640443
1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
CID 5102756
1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 99844691
1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 101391114
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-3-(4-nitrophenyl)propanenitrile?
The IUPAC name of 2,3-dichloro-3-(4-nitrophenyl)propanenitrile (CID 139607153) is 2,3-dichloro-3-(4-nitrophenyl)propanenitrile.
What is the SMILES notation for 2,3-dichloro-3-(4-nitrophenyl)propanenitrile?
The canonical SMILES for 2,3-dichloro-3-(4-nitrophenyl)propanenitrile is N#CC(Cl)C(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,3-dichloro-3-(4-nitrophenyl)propanenitrile?
The InChIKey is XBIGFDJKYOVMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O2/c10-8(5-12)9(11)6-1-3-7(4-2-6)13(14)15/h1-4,8-9H.
What are the key properties of 2,3-dichloro-3-(4-nitrophenyl)propanenitrile?
2,3-dichloro-3-(4-nitrophenyl)propanenitrile has a molecular weight of 245.07 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-3-(4-nitrophenyl)propanenitrile is sourced from PubChem (CID 139607153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).